GENERAL INFO

Title: 000177384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 7
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1344.23476790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8889 -3.5580 4.2608 6.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1273 -179.3279 -164.6563 -16.4605 -15.8979 -2.4218

JOB |

Energies

Energy Value Units
SCF Done: -1344.23479873 Eh
Zero-point correction 0.502260 Eh
Thermal correction to Energy 0.530743 Eh
Thermal correction to Enthalpy 0.531687 Eh
Thermal correction to Gibbs Free Energy 0.445343 Eh
Sum of electronic and zero-point Energies -1343.732538 Eh
Sum of electronic and thermal Energies -1343.704056 Eh
Sum of electronic and thermal Enthalpies -1343.703112 Eh
Sum of electronic and thermal Free Energies -1343.789456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0232 -3.6975 -4.0094 6.7774

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8936 -180.2846 -164.9419 14.7626 -16.1946 3.6291

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